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ENAMINE-ZINC03417700

 MMsINC code: MMs01429953
Type: Neutral
Formula: C19H21NO5
SMILES:   Oc1cc(O)ccc1C(OCC(=O)Nc1c(cccc1CC)CC)=O
InChI:   InChI=1/C19H21NO5/c1-3-12-6-5-7-13(4-2)18(12)20-17(23)11-25-19(24)15-9-8-14(21)10-16(15)22/h5-10,21-22H,3-4,11H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -4.39052  SlogP: 3.01804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731808  Sterimol/B1: 2.52046  Sterimol/B2: 3.46076  Sterimol/B3: 3.87468
  Sterimol/B4: 8.93848  Sterimol/L: 17.1064 
 
 Surface and Volume Properties
  Accessible surface: 614.938  Positive charged surface: 387.641  Negative charged surface: 227.297  Volume: 329.25
  Hydrophobic surface: 417.227  Hydrophilic surface: 197.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.